(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

C30H32O5 — CID 46187395

IUPAC(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
SMILESC[C@H]1CCCCCC(=O)c2c(cc(OCc3ccccc3)cc2OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C30H32O5/c1-22-11-5-2-10-16-27(31)30-25(18-29(32)35-22)17-26(33-20-23-12-6-3-7-13-23)19-28(30)34-21-24-14-8-4-9-15-24/h3-4,6-9,12-15,17,19,22H,2,5,10-11,16,18,20-21H2,1H3/t22-/m0/s1
InChIKeyNJWKYDUDHNJRTP-QFIPXVFZSA-N
MW472.58 g/mol
LogP6.47
Rot. Bonds6

About (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (PubChem CID 46187395) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione.

Molecular Properties

Compound Name(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
PubChem CID46187395
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
SMILESC[C@H]1CCCCCC(=O)c2c(cc(OCc3ccccc3)cc2OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C30H32O5/c1-22-11-5-2-10-16-27(31)30-25(18-29(32)35-22)17-26(33-20-23-12-6-3-7-13-23)19-28(30)34-21-24-14-8-4-9-15-24/h3-4,6-9,12-15,17,19,22H,2,5,10-11,16,18,20-21H2,1H3/t22-/m0/s1
InChIKeyNJWKYDUDHNJRTP-QFIPXVFZSA-N
XLogP6.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione
CID 135010835
(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 134918957
(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 54490707
(5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one
CID 135011475
(5S)-15-hydroxy-5-methyl-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 162999158
(4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 71964119
5-hydroxy-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 134964342
2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 165350338
3-methyl-1-phenylmethoxycyclopentadecene
CID 68819057
methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate
CID 4076450
3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676205
16-chloro-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 22298269

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
The IUPAC name of (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (CID 46187395) is (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione.
What is the SMILES notation for (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
The canonical SMILES for (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione is C[C@H]1CCCCCC(=O)c2c(cc(OCc3ccccc3)cc2OCc2ccccc2)CC(=O)O1.
What is the InChIKey of (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
The InChIKey is NJWKYDUDHNJRTP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32O5/c1-22-11-5-2-10-16-27(31)30-25(18-29(32)35-22)17-26(33-20-23-12-6-3-7-13-23)19-28(30)34-21-24-14-8-4-9-15-24/h3-4,6-9,12-15,17,19,22H,2,5,10-11,16,18,20-21H2,1H3/t22-/m0/s1.
What are the key properties of (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione has a molecular weight of 472.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione is sourced from PubChem (CID 46187395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).