(14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene

C25H26O2 — CID 101376131

IUPAC(14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene
SMILESCOc1ccc2c(c1)CCC1C2CC[C@]2(C)c3c(ccc4ccoc34)CC12
InChIInChI=1S/C25H26O2/c1-25-11-9-20-19-8-6-18(26-2)13-16(19)5-7-21(20)22(25)14-17-4-3-15-10-12-27-24(15)23(17)25/h3-4,6,8,10,12-13,20-22H,5,7,9,11,14H2,1-2H3/t20?,21?,22?,25-/m0/s1
InChIKeyMJIMJZXATUNPFX-DJYNTIJESA-N
MW358.48 g/mol
LogP6.01
Rot. Bonds1

About (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene

(14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene (PubChem CID 101376131) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene.

Molecular Properties

Compound Name(14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene
PubChem CID101376131
Molecular FormulaC25H26O2
Molecular Weight358.48 g/mol
Exact Mass358.19
IUPAC Name(14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene
SMILESCOc1ccc2c(c1)CCC1C2CC[C@]2(C)c3c(ccc4ccoc34)CC12
InChIInChI=1S/C25H26O2/c1-25-11-9-20-19-8-6-18(26-2)13-16(19)5-7-21(20)22(25)14-17-4-3-15-10-12-27-24(15)23(17)25/h3-4,6,8,10,12-13,20-22H,5,7,9,11,14H2,1-2H3/t20?,21?,22?,25-/m0/s1
InChIKeyMJIMJZXATUNPFX-DJYNTIJESA-N
XLogP6.01
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene?
The IUPAC name of (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene (CID 101376131) is (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene.
What is the SMILES notation for (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene?
The canonical SMILES for (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene is COc1ccc2c(c1)CCC1C2CC[C@]2(C)c3c(ccc4ccoc34)CC12.
What is the InChIKey of (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene?
The InChIKey is MJIMJZXATUNPFX-DJYNTIJESA-N. The full InChI is InChI=1S/C25H26O2/c1-25-11-9-20-19-8-6-18(26-2)13-16(19)5-7-21(20)22(25)14-17-4-3-15-10-12-27-24(15)23(17)25/h3-4,6,8,10,12-13,20-22H,5,7,9,11,14H2,1-2H3/t20?,21?,22?,25-/m0/s1.
What are the key properties of (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene?
(14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene has a molecular weight of 358.48 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-7-methoxy-14-methyl-17-oxahexacyclo[12.10.0.02,11.05,10.015,23.016,20]tetracosa-5(10),6,8,15(23),16(20),18,21-heptaene is sourced from PubChem (CID 101376131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).