CID 3257099

C28H38O6 — CID 3257099

IUPAC—
SMILESC=CCOC1C2OC3(CCCCC3)OC2C(OCc2ccccc2)C2OC3(CCCCC3)OC12
InChIInChI=1S/C28H38O6/c1-2-18-29-21-23-25(33-27(31-23)14-8-4-9-15-27)22(30-19-20-12-6-3-7-13-20)26-24(21)32-28(34-26)16-10-5-11-17-28/h2-3,6-7,12-13,21-26H,1,4-5,8-11,14-19H2
InChIKeyOBCIFXFHBCYGRU-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.05
Rot. Bonds6

About CID 3257099

CID 3257099 (PubChem CID 3257099) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol.

Molecular Properties

Compound NameCID 3257099
PubChem CID3257099
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name—
SMILESC=CCOC1C2OC3(CCCCC3)OC2C(OCc2ccccc2)C2OC3(CCCCC3)OC12
InChIInChI=1S/C28H38O6/c1-2-18-29-21-23-25(33-27(31-23)14-8-4-9-15-27)22(30-19-20-12-6-3-7-13-20)26-24(21)32-28(34-26)16-10-5-11-17-28/h2-3,6-7,12-13,21-26H,1,4-5,8-11,14-19H2
InChIKeyOBCIFXFHBCYGRU-UHFFFAOYSA-N
XLogP5.05
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 3257099 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 11070711
(3aR,4S,5S,6R,7S,7aS)-6-phenylmethoxy-4,7-bis(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol
CID 14077537
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
(3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 10553454
(3aR,4S,5S,6S,7S,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 11877256
(3aR,4S,5S,6R,7R,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 124725161
CID 11406363
CID 11406363
(1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
CID 11422224
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776

Frequently Asked Questions

What is the IUPAC name of CID 3257099?
The IUPAC name of CID 3257099 (CID 3257099) is not available.
What is the SMILES notation for CID 3257099?
The canonical SMILES for CID 3257099 is C=CCOC1C2OC3(CCCCC3)OC2C(OCc2ccccc2)C2OC3(CCCCC3)OC12.
What is the InChIKey of CID 3257099?
The InChIKey is OBCIFXFHBCYGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-2-18-29-21-23-25(33-27(31-23)14-8-4-9-15-27)22(30-19-20-12-6-3-7-13-20)26-24(21)32-28(34-26)16-10-5-11-17-28/h2-3,6-7,12-13,21-26H,1,4-5,8-11,14-19H2.
What are the key properties of CID 3257099?
CID 3257099 has a molecular weight of 470.61 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 3257099 is sourced from PubChem (CID 3257099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).