(1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione

C27H32O7 — CID 163051764

IUPAC(1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
SMILESCOc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CCC(=O)C(C)(C)[C@]4(O)CC[C@]2(C)O3)cc1
InChIInChI=1S/C27H32O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25-,26+,27-/m0/s1
InChIKeyARZWKYJFXLHKCZ-NFGXINMFSA-N
MW468.55 g/mol
LogP3.66
Rot. Bonds2

About (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione

(1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione (PubChem CID 163051764) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione.

Molecular Properties

Compound Name(1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
PubChem CID163051764
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name(1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
SMILESCOc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CCC(=O)C(C)(C)[C@]4(O)CC[C@]2(C)O3)cc1
InChIInChI=1S/C27H32O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25-,26+,27-/m0/s1
InChIKeyARZWKYJFXLHKCZ-NFGXINMFSA-N
XLogP3.66
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione?
The IUPAC name of (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione (CID 163051764) is (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione.
What is the SMILES notation for (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione?
The canonical SMILES for (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione is COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CCC(=O)C(C)(C)[C@]4(O)CC[C@]2(C)O3)cc1.
What is the InChIKey of (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione?
The InChIKey is ARZWKYJFXLHKCZ-NFGXINMFSA-N. The full InChI is InChI=1S/C27H32O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25-,26+,27-/m0/s1.
What are the key properties of (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione?
(1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione has a molecular weight of 468.55 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,10S)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione is sourced from PubChem (CID 163051764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).