(1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione

C29H38O6 — CID 10928966

IUPAC(1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
SMILESC=C1C(=O)[C@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OCc2ccc(OC)cc2)C(C)(C)[C@H]1C[C@H]3OC
InChIInChI=1S/C29H38O6/c1-17-20-11-12-22(30)28(4)14-13-23(34-16-18-7-9-19(32-5)10-8-18)27(2,3)21(28)15-24(33-6)29(25(17)31)26(20)35-29/h7-10,20-21,23-24,26H,1,11-16H2,2-6H3/t20-,21+,23-,24+,26+,28+,29-/m0/s1
InChIKeyOKLVELGUNGFEES-VOPRCFQYSA-N
MW482.62 g/mol
LogP4.68
Rot. Bonds5

About (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione

(1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione (PubChem CID 10928966) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione.

Molecular Properties

Compound Name(1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
PubChem CID10928966
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name(1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
SMILESC=C1C(=O)[C@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OCc2ccc(OC)cc2)C(C)(C)[C@H]1C[C@H]3OC
InChIInChI=1S/C29H38O6/c1-17-20-11-12-22(30)28(4)14-13-23(34-16-18-7-9-19(32-5)10-8-18)27(2,3)21(28)15-24(33-6)29(25(17)31)26(20)35-29/h7-10,20-21,23-24,26H,1,11-16H2,2-6H3/t20-,21+,23-,24+,26+,28+,29-/m0/s1
InChIKeyOKLVELGUNGFEES-VOPRCFQYSA-N
XLogP4.68
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione with MolForge

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Related Compounds

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(3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
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(3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one
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(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
The IUPAC name of (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione (CID 10928966) is (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione.
What is the SMILES notation for (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
The canonical SMILES for (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione is C=C1C(=O)[C@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OCc2ccc(OC)cc2)C(C)(C)[C@H]1C[C@H]3OC.
What is the InChIKey of (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
The InChIKey is OKLVELGUNGFEES-VOPRCFQYSA-N. The full InChI is InChI=1S/C29H38O6/c1-17-20-11-12-22(30)28(4)14-13-23(34-16-18-7-9-19(32-5)10-8-18)27(2,3)21(28)15-24(33-6)29(25(17)31)26(20)35-29/h7-10,20-21,23-24,26H,1,11-16H2,2-6H3/t20-,21+,23-,24+,26+,28+,29-/m0/s1.
What are the key properties of (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
(1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione has a molecular weight of 482.62 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione is sourced from PubChem (CID 10928966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).