(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

C29H34O4 — CID 45271616

IUPAC(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
SMILESC=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=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/h4-5,8-9,16,24-25,27H,1,6-7,10-15,17H2,2-3H3/t24-,25-,27+,28-,29+/m0/s1
InChIKeyDJRBZWVBECJRTM-DCJUPOQYSA-N
MW446.59 g/mol
LogP5.89
Rot. Bonds2

About (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

(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 (PubChem CID 45271616) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45271616
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name(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
SMILESC=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=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/h4-5,8-9,16,24-25,27H,1,6-7,10-15,17H2,2-3H3/t24-,25-,27+,28-,29+/m0/s1
InChIKeyDJRBZWVBECJRTM-DCJUPOQYSA-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 (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 90750330
(8S,11R,14S,17R)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67625523
(8S,11R,13S,14S)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145492970
(11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 10073067

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]12C.
What is the InChIKey of (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?
The InChIKey is DJRBZWVBECJRTM-DCJUPOQYSA-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/h4-5,8-9,16,24-25,27H,1,6-7,10-15,17H2,2-3H3/t24-,25-,27+,28-,29+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 45271616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).