hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C34H54O3 — CID 159876220

IUPAChex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESC=CCCCC.CCCCCC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIInChI=1S/C28H42O3.C6H12/c1-4-5-6-7-8-19-17-20-18-21(29)9-13-26(20,2)22-10-14-27(3)23(25(19)22)11-15-28(27)16-12-24(30)31-28;1-3-5-6-4-2/h18-19,22-23,25H,4-17H2,1-3H3;3H,1,4-6H2,2H3/t19-,22-,23-,25+,26-,27-,28+;/m0./s1
InChIKeyNSYAKBMWXHYAOO-MWLIGSKWSA-N
MW510.80 g/mol
LogP9.15
Rot. Bonds8

About hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 159876220) has the molecular formula C34H54O3 and a molecular weight of 510.80 g/mol. Its IUPAC name is hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Namehex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID159876220
Molecular FormulaC34H54O3
Molecular Weight510.80 g/mol
Exact Mass510.41
IUPAC Namehex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESC=CCCCC.CCCCCC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIInChI=1S/C28H42O3.C6H12/c1-4-5-6-7-8-19-17-20-18-21(29)9-13-26(20,2)22-10-14-27(3)23(25(19)22)11-15-28(27)16-12-24(30)31-28;1-3-5-6-4-2/h18-19,22-23,25H,4-17H2,1-3H3;3H,1,4-6H2,2H3/t19-,22-,23-,25+,26-,27-,28+;/m0./s1
InChIKeyNSYAKBMWXHYAOO-MWLIGSKWSA-N
XLogP9.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Related Compounds

(7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 70863463
(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 102195070
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 154701382
(7S)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 58022642
methyl N-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]carbamate
CID 90679212
ethyl N-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]carbamate
CID 90679213
(7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143419656
S-[(9R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90660429
S-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 53485777
10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile
CID 20743364
(8R,9S,10S,13R,14R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 11888958
(10R,13S,17S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 18594033

Frequently Asked Questions

What is the IUPAC name of hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 159876220) is hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is C=CCCCC.CCCCCC[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12.
What is the InChIKey of hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is NSYAKBMWXHYAOO-MWLIGSKWSA-N. The full InChI is InChI=1S/C28H42O3.C6H12/c1-4-5-6-7-8-19-17-20-18-21(29)9-13-26(20,2)22-10-14-27(3)23(25(19)22)11-15-28(27)16-12-24(30)31-28;1-3-5-6-4-2/h18-19,22-23,25H,4-17H2,1-3H3;3H,1,4-6H2,2H3/t19-,22-,23-,25+,26-,27-,28+;/m0./s1.
What are the key properties of hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 510.80 g/mol, XLogP of 9.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 159876220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).