(5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one

C29H34O4 — CID 91228789

IUPAC(5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one
SMILESC=C1CCO[C@]12CCC1C3CC=C4CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]12C
InChIInChI=1S/C29H34O4/c1-18-13-15-33-29(18)14-12-25-24-10-6-20-16-21(30)7-11-23(20)26(24)27(32-17-28(25,29)2)19-4-8-22(31-3)9-5-19/h4-6,8-9,24-25,27H,1,7,10-17H2,2-3H3/t24?,25?,27-,28+,29-/m1/s1
InChIKeyTXCQBZNAKBXTID-OGPUHFDBSA-N
MW446.59 g/mol
LogP5.89
Rot. Bonds2

About (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one

(5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one (PubChem CID 91228789) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one.

Molecular Properties

Compound Name(5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one
PubChem CID91228789
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name(5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one
SMILESC=C1CCO[C@]12CCC1C3CC=C4CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]12C
InChIInChI=1S/C29H34O4/c1-18-13-15-33-29(18)14-12-25-24-10-6-20-16-21(30)7-11-23(20)26(24)27(32-17-28(25,29)2)19-4-8-22(31-3)9-5-19/h4-6,8-9,24-25,27H,1,7,10-17H2,2-3H3/t24?,25?,27-,28+,29-/m1/s1
InChIKeyTXCQBZNAKBXTID-OGPUHFDBSA-N
XLogP5.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one with MolForge

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Related Compounds

(1S,2S,5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,2'-oxolane]-14-one
CID 45271616
(8S,11R,13S,14S,17S)-11-(4-methoxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 57258456
(1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
CID 45267360
(11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 90720611
(5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
CID 91484403
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;methane
CID 158784137
methoxy-[4-[(8S,11R,13S,14S)-13-methyl-3'-methylidene-3-oxospiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-11-yl]phenyl]phosphinic acid
CID 143531162
[(11R,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91106378
(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane
CID 158581829
[(13S,17R)-17-(2-chloroacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91296286
(1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
CID 45270774
(1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one
CID 143531197

Frequently Asked Questions

What is the IUPAC name of (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one?
The IUPAC name of (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one (CID 91228789) is (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one.
What is the SMILES notation for (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one?
The canonical SMILES for (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one is C=C1CCO[C@]12CCC1C3CC=C4CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]12C.
What is the InChIKey of (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one?
The InChIKey is TXCQBZNAKBXTID-OGPUHFDBSA-N. The full InChI is InChI=1S/C29H34O4/c1-18-13-15-33-29(18)14-12-25-24-10-6-20-16-21(30)7-11-23(20)26(24)27(32-17-28(25,29)2)19-4-8-22(31-3)9-5-19/h4-6,8-9,24-25,27H,1,7,10-17H2,2-3H3/t24?,25?,27-,28+,29-/m1/s1.
What are the key properties of (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one?
(5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one has a molecular weight of 446.59 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one is sourced from PubChem (CID 91228789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).