(2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene

C18H25IO — CID 66806738

IUPAC(2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCOc1ccc2c(c1)[C@@]1(C)CC[C@H](I)C(C)(C)C1CC2
InChIInChI=1S/C18H25IO/c1-17(2)15-8-6-12-5-7-13(20-4)11-14(12)18(15,3)10-9-16(17)19/h5,7,11,15-16H,6,8-10H2,1-4H3/t15?,16-,18+/m0/s1
InChIKeyKSKPZVRAXUWEMF-BSRYDQRCSA-N
MW384.30 g/mol
LogP5.14
Rot. Bonds1

About (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene

(2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene (PubChem CID 66806738) has the molecular formula C18H25IO and a molecular weight of 384.30 g/mol. Its IUPAC name is (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene.

Molecular Properties

Compound Name(2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID66806738
Molecular FormulaC18H25IO
Molecular Weight384.30 g/mol
Exact Mass384.10
IUPAC Name(2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCOc1ccc2c(c1)[C@@]1(C)CC[C@H](I)C(C)(C)C1CC2
InChIInChI=1S/C18H25IO/c1-17(2)15-8-6-12-5-7-13(20-4)11-14(12)18(15,3)10-9-16(17)19/h5,7,11,15-16H,6,8-10H2,1-4H3/t15?,16-,18+/m0/s1
InChIKeyKSKPZVRAXUWEMF-BSRYDQRCSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.30
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene with MolForge

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Launch Full Analysis

Related Compounds

ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 142907152
(3aS,9bR)-8-methoxy-9b-methyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 132566320
(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 58886884
(12aS)-2-methoxy-7,7,12a-trimethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinoxaline
CID 155510816
(1S,10S,11S)-4-methoxy-11-methyl-13-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-one
CID 98475276
7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopropane]-2-ol
CID 115010787
6-methoxy-7b-methyl-2,3-dihydro-1aH-naphtho[1,2-b]oxirene
CID 54098142
(1R,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;carbon dioxide
CID 158179701
(2R,4R)-4-[[(4aS,10aS)-7-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]methoxy]pentan-2-ol
CID 71173516
2-iodo-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11266614
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
7-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 11335200

Frequently Asked Questions

What is the IUPAC name of (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
The IUPAC name of (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene (CID 66806738) is (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene.
What is the SMILES notation for (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
The canonical SMILES for (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene is COc1ccc2c(c1)[C@@]1(C)CC[C@H](I)C(C)(C)C1CC2.
What is the InChIKey of (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
The InChIKey is KSKPZVRAXUWEMF-BSRYDQRCSA-N. The full InChI is InChI=1S/C18H25IO/c1-17(2)15-8-6-12-5-7-13(20-4)11-14(12)18(15,3)10-9-16(17)19/h5,7,11,15-16H,6,8-10H2,1-4H3/t15?,16-,18+/m0/s1.
What are the key properties of (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene?
(2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene has a molecular weight of 384.30 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS)-2-iodo-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene is sourced from PubChem (CID 66806738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).