(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol

C37H56O3 — CID 71612621

IUPAC(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol
SMILESCC1=CC[C@H]2[C@@H]1CC=C(C)[C@@H](CC[C@H]1[C@]3(C)CC[C@H](OCc4ccccc4)C(C)(C)O[C@H]3CC[C@@]1(C)O)C2(C)C
InChIInChI=1S/C37H56O3/c1-25-15-17-30-28(25)16-14-26(2)29(34(30,3)4)18-19-31-36(7)22-20-32(39-24-27-12-10-9-11-13-27)35(5,6)40-33(36)21-23-37(31,8)38/h9-15,28-33,38H,16-24H2,1-8H3/t28-,29-,30+,31+,32+,33+,36+,37-/m1/s1
InChIKeyZPZXEZRPTXNHMM-BYUZJPSTSA-N
MW548.85 g/mol
LogP9.05
Rot. Bonds6

About (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol

(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol (PubChem CID 71612621) has the molecular formula C37H56O3 and a molecular weight of 548.85 g/mol. Its IUPAC name is (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol.

Molecular Properties

Compound Name(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol
PubChem CID71612621
Molecular FormulaC37H56O3
Molecular Weight548.85 g/mol
Exact Mass548.42
IUPAC Name(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol
SMILESCC1=CC[C@H]2[C@@H]1CC=C(C)[C@@H](CC[C@H]1[C@]3(C)CC[C@H](OCc4ccccc4)C(C)(C)O[C@H]3CC[C@@]1(C)O)C2(C)C
InChIInChI=1S/C37H56O3/c1-25-15-17-30-28(25)16-14-26(2)29(34(30,3)4)18-19-31-36(7)22-20-32(39-24-27-12-10-9-11-13-27)35(5,6)40-33(36)21-23-37(31,8)38/h9-15,28-33,38H,16-24H2,1-8H3/t28-,29-,30+,31+,32+,33+,36+,37-/m1/s1
InChIKeyZPZXEZRPTXNHMM-BYUZJPSTSA-N
XLogP9.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol?
The IUPAC name of (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol (CID 71612621) is (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol.
What is the SMILES notation for (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol?
The canonical SMILES for (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol is CC1=CC[C@H]2[C@@H]1CC=C(C)[C@@H](CC[C@H]1[C@]3(C)CC[C@H](OCc4ccccc4)C(C)(C)O[C@H]3CC[C@@]1(C)O)C2(C)C.
What is the InChIKey of (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol?
The InChIKey is ZPZXEZRPTXNHMM-BYUZJPSTSA-N. The full InChI is InChI=1S/C37H56O3/c1-25-15-17-30-28(25)16-14-26(2)29(34(30,3)4)18-19-31-36(7)22-20-32(39-24-27-12-10-9-11-13-27)35(5,6)40-33(36)21-23-37(31,8)38/h9-15,28-33,38H,16-24H2,1-8H3/t28-,29-,30+,31+,32+,33+,36+,37-/m1/s1.
What are the key properties of (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol?
(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol has a molecular weight of 548.85 g/mol, XLogP of 9.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-3-phenylmethoxy-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-7-ol is sourced from PubChem (CID 71612621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).