(1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol

C21H28O2 — CID 163165980

IUPAC(1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol
SMILESCC1=CC[C@@H]2Oc3ccc(O)cc3C[C@]3(C)[C@@H](C)CC[C@@]1(C)[C@@H]23
InChIInChI=1S/C21H28O2/c1-13-5-7-18-19-20(13,3)10-9-14(2)21(19,4)12-15-11-16(22)6-8-17(15)23-18/h5-6,8,11,14,18-19,22H,7,9-10,12H2,1-4H3/t14-,18-,19+,20+,21+/m0/s1
InChIKeySSWIAYGZFFPPKZ-UURVTBTISA-N
MW312.45 g/mol
LogP5.10
Rot. Bonds

About (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol

(1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol (PubChem CID 163165980) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol.

Molecular Properties

Compound Name(1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol
PubChem CID163165980
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol
SMILESCC1=CC[C@@H]2Oc3ccc(O)cc3C[C@]3(C)[C@@H](C)CC[C@@]1(C)[C@@H]23
InChIInChI=1S/C21H28O2/c1-13-5-7-18-19-20(13,3)10-9-14(2)21(19,4)12-15-11-16(22)6-8-17(15)23-18/h5-6,8,11,14,18-19,22H,7,9-10,12H2,1-4H3/t14-,18-,19+,20+,21+/m0/s1
InChIKeySSWIAYGZFFPPKZ-UURVTBTISA-N
XLogP5.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol?
The IUPAC name of (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol (CID 163165980) is (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol.
What is the SMILES notation for (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol?
The canonical SMILES for (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol is CC1=CC[C@@H]2Oc3ccc(O)cc3C[C@]3(C)[C@@H](C)CC[C@@]1(C)[C@@H]23.
What is the InChIKey of (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol?
The InChIKey is SSWIAYGZFFPPKZ-UURVTBTISA-N. The full InChI is InChI=1S/C21H28O2/c1-13-5-7-18-19-20(13,3)10-9-14(2)21(19,4)12-15-11-16(22)6-8-17(15)23-18/h5-6,8,11,14,18-19,22H,7,9-10,12H2,1-4H3/t14-,18-,19+,20+,21+/m0/s1.
What are the key properties of (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol?
(1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol has a molecular weight of 312.45 g/mol, XLogP of 5.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S,14S,18S)-10,11,14,15-tetramethyl-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,15-tetraen-6-ol is sourced from PubChem (CID 163165980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).