(1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

C28H34O3S — CID 45270779

IUPAC(1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESC=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)OC[C@@]21C
InChIInChI=1S/C28H34O3S/c1-17(2)28(30)14-13-24-23-11-7-19-15-20(29)8-12-22(19)25(23)26(31-16-27(24,28)3)18-5-9-21(32-4)10-6-18/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3/t23-,24-,26+,27-,28+/m0/s1
InChIKeyRXVVCKDZPLPROM-YJKNTMTJSA-N
MW450.64 g/mol
LogP6.20
Rot. Bonds3

About (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

(1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 45270779) has the molecular formula C28H34O3S and a molecular weight of 450.64 g/mol. Its IUPAC name is (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name(1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
PubChem CID45270779
Molecular FormulaC28H34O3S
Molecular Weight450.64 g/mol
Exact Mass450.22
IUPAC Name(1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESC=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)OC[C@@]21C
InChIInChI=1S/C28H34O3S/c1-17(2)28(30)14-13-24-23-11-7-19-15-20(29)8-12-22(19)25(23)26(31-16-27(24,28)3)18-5-9-21(32-4)10-6-18/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3/t23-,24-,26+,27-,28+/m0/s1
InChIKeyRXVVCKDZPLPROM-YJKNTMTJSA-N
XLogP6.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The IUPAC name of (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (CID 45270779) is (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.
What is the SMILES notation for (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The canonical SMILES for (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is C=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)OC[C@@]21C.
What is the InChIKey of (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is RXVVCKDZPLPROM-YJKNTMTJSA-N. The full InChI is InChI=1S/C28H34O3S/c1-17(2)28(30)14-13-24-23-11-7-19-15-20(29)8-12-22(19)25(23)26(31-16-27(24,28)3)18-5-9-21(32-4)10-6-18/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3/t23-,24-,26+,27-,28+/m0/s1.
What are the key properties of (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
(1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 450.64 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 45270779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).